methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate

C20H27NO6 — CID 11057918

IUPACmethyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C(C(=O)N1[C@H](C(=O)OC)CO[C@@H]1C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H27NO6/c1-6-26-18(24)15(13-10-8-7-9-11-13)16(22)21-14(17(23)25-5)12-27-19(21)20(2,3)4/h7-11,14-15,19H,6,12H2,1-5H3/t14-,15?,19+/m0/s1
InChIKeyLOFPDSBLWQIVOB-CTHAPGQVSA-N
MW377.44 g/mol
LogP2.11
Rot. Bonds5

About methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate

methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate (PubChem CID 11057918) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate
PubChem CID11057918
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namemethyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C(C(=O)N1[C@H](C(=O)OC)CO[C@@H]1C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H27NO6/c1-6-26-18(24)15(13-10-8-7-9-11-13)16(22)21-14(17(23)25-5)12-27-19(21)20(2,3)4/h7-11,14-15,19H,6,12H2,1-5H3/t14-,15?,19+/m0/s1
InChIKeyLOFPDSBLWQIVOB-CTHAPGQVSA-N
XLogP2.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
CID 3071507
Malonamic acid, 2-ethyl-2-phenyl-N-(3-(1-pyrrolidinyl)propyl)-, ethyl ester
CID 56802
N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanine N-carboxyanhydride
CID 9922512
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413306
(3S,6S,11Z,13R)-3-benzyl-6,13-dimethyl-1,8-dioxa-4-azacyclotetradec-11-ene-2,5,9-trione
CID 16758266
cyclo[ObAib(S)-Phe-ObAib(S)-D-Pro]
CID 16758339
(4S)-4-benzyl-3-[(3S)-3-methylnonanoyl]-1,3-oxazolidin-2-one
CID 14935662
Dimethyl (3r,4r,5s)-(+)-1-methoxycarbonylmethyl-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314816
1-O-tert-butyl 2-O-methyl (2S,3S)-3-phenylpyrrolidine-1,2-dicarboxylate
CID 12084734
Ethyl 2-(2-methyl-5-oxo-3-phenylpyrrolidin-1-yl)acetate
CID 68290284
Allyl(2s,4s)-4-benzyl-2-tert-butyl-5-oxooxazolidine-3-carboxylate
CID 69793074
3-O-tert-butyl 4-O-methyl (4S,5R)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 89535647

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate (CID 11057918) is methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate is CCOC(=O)C(C(=O)N1[C@H](C(=O)OC)CO[C@@H]1C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate?
The InChIKey is LOFPDSBLWQIVOB-CTHAPGQVSA-N. The full InChI is InChI=1S/C20H27NO6/c1-6-26-18(24)15(13-10-8-7-9-11-13)16(22)21-14(17(23)25-5)12-27-19(21)20(2,3)4/h7-11,14-15,19H,6,12H2,1-5H3/t14-,15?,19+/m0/s1.
What are the key properties of methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate?
methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-tert-butyl-3-(3-ethoxy-3-oxo-2-phenylpropanoyl)-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 11057918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).